3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole

C18H18BNO3 — CID 159890983

IUPAC3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole
SMILES[2H]C1(C)OB(O)c2ccc(Oc3cc(C)c([N+]#[C-])c(C)c3)c(C)c21
InChIInChI=1S/C18H18BNO3/c1-10-8-14(9-11(2)18(10)20-5)22-16-7-6-15-17(12(16)3)13(4)23-19(15)21/h6-9,13,21H,1-4H3/i13D
InChIKeyMEPYHPNGIXHAJZ-YSOHJTORSA-N
MW308.16 g/mol
LogP3.73
Rot. Bonds2

About 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole

3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole (PubChem CID 159890983) has the molecular formula C18H18BNO3 and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole.

Molecular Properties

Compound Name3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole
PubChem CID159890983
Molecular FormulaC18H18BNO3
Molecular Weight308.16 g/mol
Exact Mass308.14
IUPAC Name3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole
SMILES[2H]C1(C)OB(O)c2ccc(Oc3cc(C)c([N+]#[C-])c(C)c3)c(C)c21
InChIInChI=1S/C18H18BNO3/c1-10-8-14(9-11(2)18(10)20-5)22-16-7-6-15-17(12(16)3)13(4)23-19(15)21/h6-9,13,21H,1-4H3/i13D
InChIKeyMEPYHPNGIXHAJZ-YSOHJTORSA-N
XLogP3.73
TPSA43.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole
CID 58079984
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-3H-2,1-benzoxaborole
CID 58080005
3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole;3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-7-methyl-2,1-benzoxaborole;3,3-dideuterio-5-(4-isocyano-3,5-dimethylphenoxy)-1,4-dimethyl-2,1-benzoxaborole
CID 159266284
1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
CID 58079950
ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292644
3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 158646716
5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
CID 58079890
ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292649
3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 158646718
2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 58292788
5-bromo-2-isocyano-1,3-dimethylbenzene
CID 53429695
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole?
The IUPAC name of 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole (CID 159890983) is 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole.
What is the SMILES notation for 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole?
The canonical SMILES for 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole is [2H]C1(C)OB(O)c2ccc(Oc3cc(C)c([N+]#[C-])c(C)c3)c(C)c21.
What is the InChIKey of 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole?
The InChIKey is MEPYHPNGIXHAJZ-YSOHJTORSA-N. The full InChI is InChI=1S/C18H18BNO3/c1-10-8-14(9-11(2)18(10)20-5)22-16-7-6-15-17(12(16)3)13(4)23-19(15)21/h6-9,13,21H,1-4H3/i13D.
What are the key properties of 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole?
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole has a molecular weight of 308.16 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole is sourced from PubChem (CID 159890983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).